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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for H2CNCN (cyanamide, methylene)
1A'
1910171554
InChI=1S/C2H2N2/c1-4-2-3/h1H2 INChIKey=
PBEPBEultrafine/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1049 |
-1.5712 |
0.0000 |
|
-1.5715 |
-0.1003 |
0.0000 |
| N2 |
-0.5859 |
-0.4900 |
0.0000 |
|
-0.4097 |
-0.6446 |
0.0000 |
| C3 |
0.0000 |
0.7099 |
0.0000 |
|
0.7039 |
0.0923 |
0.0000 |
| N4 |
0.3864 |
1.8159 |
0.0000 |
|
1.7502 |
0.6192 |
0.0000 |
| H5 |
-0.4365 |
-2.5213 |
0.0000 |
|
-2.4432 |
-0.7607 |
0.0000 |
| H6 |
1.2037 |
-1.5917 |
0.0000 |
|
-1.7347 |
0.9864 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
N4 |
H5 |
H6 |
| C1 |
|
1.2830 |
2.2835 |
3.3988 |
1.0935 |
1.0990 |
| N2 |
1.2830 |
|
1.3353 |
2.5025 |
2.0368 |
2.1014 |
| C3 |
2.2835 |
1.3353 |
|
1.1715 |
3.2606 |
2.5973 |
| N4 |
3.3988 |
2.5025 |
1.1715 |
| 4.4146 |
3.5042 |
| H5 |
1.0935 |
2.0368 |
3.2606 |
4.4146 |
| 1.8853 |
| H6 |
1.0990 |
2.1014 |
2.5973 |
3.5042 |
1.8853 |
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Maximum atom distance is 4.4146Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C3 |
121.403 |
|
N2 |
C3 |
N4 |
173.232 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
117.753 |
|
N2 |
C1 |
H6 |
123.643 |
|
H5 |
C1 |
H6 |
118.605 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.